(3R,5R)-N-butyl-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 452122
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H34N4O/c1-2-3-8-23-21(26)20-13-19(15-24-11-4-5-12-24)16-25(17-20)14-18-6-9-22-10-7-18/h6-7,9-10,19-20H,2-5,8,11-17H2,1H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: DJSXBAKJOJSMGC-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-butyl-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-butyl-1-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5R)-N-butyl-1-(4-pyridinylmethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.873062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4939513
• LogD (pH = 7.4): -0.9012298
• Log P: 1.7510157
• Molar Refractivity: 106.8335 cm^3
• Polarizability: 41.703 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -1.86
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6